GENERAL INFO
| Title: | metsulfuron-methyl_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426172 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H15N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C13 | 1.772891 |
| S1 | N8 | 1.661045 |
| S1 | O2 | 1.452532 |
| S1 | O3 | 1.447537 |
| O4 | C24 | 1.433612 |
| O4 | C19 | 1.315140 |
| O5 | C19 | 1.206016 |
| O6 | C20 | 1.212518 |
| O7 | C26 | 1.428466 |
| O7 | C23 | 1.311044 |
| N8 | C20 | 1.365908 |
| N8 | H28 | 1.035230 |
| N9 | C20 | 1.380539 |
| N9 | C21 | 1.369094 |
| N9 | H41 | 1.013040 |
| N10 | C22 | 1.334568 |
| N10 | C21 | 1.321236 |
| N11 | C21 | 1.325320 |
| N11 | C23 | 1.318314 |
| N12 | C23 | 1.332931 |
| N12 | C22 | 1.317667 |
| C13 | C14 | 1.397320 |
| C13 | C15 | 1.385624 |
| C14 | C19 | 1.494587 |
| C14 | C16 | 1.387587 |
| C15 | C17 | 1.387201 |
| C15 | H27 | 1.080223 |
| C16 | C18 | 1.388380 |
| C16 | H29 | 1.081856 |
| C17 | C18 | 1.384009 |
| C17 | H30 | 1.081038 |
| C18 | H31 | 1.081396 |
| C22 | C25 | 1.484165 |
| C24 | H40 | 1.089433 |
| C24 | H35 | 1.089415 |
| C24 | H36 | 1.085487 |
| C25 | H32 | 1.091207 |
| C25 | H33 | 1.090506 |
| C25 | H34 | 1.085759 |
| C26 | H39 | 1.089123 |
| C26 | H38 | 1.088979 |
| C26 | H37 | 1.085990 |
Solvation input
| CPCM Dielectric | -0.05422285Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1666.03920561 | Eh |
| Nuclear Repulsion | 2661.97574224 | Eh |
| Electronic Energy | -4328.01494785 | Eh |
| One Electron Energy | -7575.66738845 | Eh |
| Two Electron Energy | 3247.65244060 | Eh |
| Potential Energy | -3326.12631853 | Eh |
| Kinetic Energy | 1660.08711293 | Eh |
| Virial Ratio | 2.00358541 | |
| Dispersion correction | -0.021526284 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.38512 | 4.98481 | -0.40031 |
| y | -10.09142 | 8.96112 | -1.13030 |
| z | -8.11927 | 5.24656 | -2.87271 |
| μ [Debye] | 7.91243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03920561 | Eh |
| Final Single Point Energy | -1666.06073189 | |
| CPCM Dielectric | -0.05422285 | Eh |
| Nuclear Repulsion | 2661.97574224 | Eh |
| Dispersion correction | -0.021526284 | Eh |
Report data
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